Structure Database (LMSD)

O O OH H OH O OH NH H
Common Name
omega-linoleoyloxy-Cer(t18:1(6OH)/33:0)
Systematic Name
N-(33-(9Z,12Z-octadecadienoyloxy)-tritriacontanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(33-linoleoyloxy-tritriacontanoyl)-6-hydroxy-sphing-4E-enine
  • Cer(d18:1(6OH)/33:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040079
Formula
C69H131NO6
Exact Mass
Calculate m/z
1069.997639
Sum Composition
ACer 69:3;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
Acylceramides [SP0204]

String Representations

InChiKey (Click to copy)
OIWYERLYVSPQGK-BZMUKASOSA-N
InChi (Click to copy)
InChI=1S/C69H131NO6/c1-3-5-7-9-11-13-15-16-33-37-40-44-48-52-56-60-69(75)76-63-57-53-49-45-41-38-35-32-30-28-26-24-22-20-18-17-19-21-23-25-27-29-31-34-36-39-43-47-51-55-59-68(74)70-66(64-71)67(73)62-61-65(72)58-54-50-46-42-14-12-10-8-6-4-2/h11,13,16,33,61-62,65-67,71-73H,3-10,12,14-15,17-32,34-60,63-64H2,1-2H3,(H,70,74)/b13-11-,33-16-,62-61+/t65-,66+,67-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC

References

Comments
Submitted by J.Wray

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Unpublished data from J. Wray, Univ Manchester

Other Databases

PubChem CID
171120781

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 0
Aromatic Rings 0
Rotatable Bonds 64
Van der Waals Molecular Volume 1252.80
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 21.93
Molar Refractivity 332.59

Admin

Created at
2nd Apr 2020
Updated at
4th May 2020